Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief
10 : !> \author Jan Wilhelm
11 : !> \date 07.2023
12 : ! **************************************************************************************************
13 : MODULE post_scf_bandstructure_types
14 : USE basis_set_types, ONLY: gto_basis_set_p_type
15 : USE cp_cfm_types, ONLY: cp_cfm_release,&
16 : cp_cfm_type
17 : USE cp_dbcsr_api, ONLY: dbcsr_p_type,&
18 : dbcsr_release
19 : USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
20 : USE cp_fm_types, ONLY: cp_fm_release,&
21 : cp_fm_type
22 : USE dbt_api, ONLY: dbt_destroy,&
23 : dbt_type
24 : USE input_constants, ONLY: rtp_method_bse,&
25 : small_cell_full_kp
26 : USE kinds, ONLY: default_string_length,&
27 : dp
28 : USE kpoint_types, ONLY: kpoint_release,&
29 : kpoint_type
30 : USE libint_2c_3c, ONLY: libint_potential_type
31 : USE message_passing, ONLY: mp_para_env_release,&
32 : mp_para_env_type
33 : USE qs_tensors_types, ONLY: neighbor_list_3c_type
34 : #include "./base/base_uses.f90"
35 :
36 : IMPLICIT NONE
37 :
38 : PRIVATE
39 :
40 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'post_scf_bandstructure_types'
41 :
42 : PUBLIC :: post_scf_bandstructure_type, band_edges_type, data_3_type, bs_env_release
43 :
44 : ! valence band maximum (VBM), conduction band minimum (CBM), direct band gap (DBG),
45 : ! indirect band gap (IDBG)
46 : TYPE band_edges_type
47 : REAL(KIND=dp) :: VBM = -1.0_dp, &
48 : CBM = -1.0_dp, &
49 : DBG = -1.0_dp, &
50 : IDBG = -1.0_dp
51 : END TYPE band_edges_type
52 :
53 : ! data type for storing 3-index quantities for small-cell, full-k-points GW code
54 : TYPE data_3_type
55 : REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: data_3
56 : END TYPE data_3_type
57 :
58 : TYPE post_scf_bandstructure_type
59 :
60 : ! decide which calculations will be done
61 : LOGICAL :: do_gw = .FALSE., &
62 : do_soc = .FALSE., &
63 : do_ldos = .FALSE.
64 :
65 : ! various eigenvalues computed in GW code, some depend on k-points
66 : ! and have therefore three dimensions (band index, k-point, spin)
67 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: eigenval_scf_Gamma
68 : REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: eigenval_scf, &
69 : eigenval_G0W0, &
70 : eigenval_HF, &
71 : eigenval_scGW0
72 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: eigenval_scf_soc, &
73 : eigenval_G0W0_soc
74 : TYPE(band_edges_type), DIMENSION(2) :: band_edges_scf_Gamma = band_edges_type()
75 : TYPE(band_edges_type) :: band_edges_scf = band_edges_type(), &
76 : band_edges_G0W0 = band_edges_type(), &
77 : band_edges_HF = band_edges_type()
78 :
79 : ! parameters that influence the GW flavor
80 : LOGICAL :: do_hedin_shift = .FALSE.
81 :
82 : ! general parameters on molecular orbitals and basis sets
83 : INTEGER :: n_ao = -1, &
84 : n_RI = -1, &
85 : n_spin = -1, &
86 : n_atom = -1, &
87 : max_AO_bf_per_atom = -1
88 : INTEGER, DIMENSION(:), ALLOCATABLE :: i_ao_start_from_atom, &
89 : i_ao_end_from_atom, &
90 : i_RI_start_from_atom, &
91 : i_RI_end_from_atom
92 : INTEGER, DIMENSION(2) :: n_occ = -1, &
93 : n_vir = -1
94 : REAL(KIND=dp) :: spin_degeneracy = -1.0_dp
95 : REAL(KIND=dp), DIMENSION(2) :: e_fermi = -1.0_dp
96 :
97 : ! kpoint mesh for chi, eps, W
98 : INTEGER, DIMENSION(:), POINTER :: nkp_grid_DOS_input => NULL(), &
99 : nkp_grid_chi_eps_W_input => NULL()
100 : INTEGER, DIMENSION(3) :: nkp_grid_chi_eps_W_orig = -1, &
101 : nkp_grid_chi_eps_W_extra = -1
102 : INTEGER :: nkp_chi_eps_W_orig = -1, &
103 : nkp_chi_eps_W_extra = -1, &
104 : nkp_chi_eps_W_orig_plus_extra = -1, &
105 : nkp_chi_eps_W_batch = -1, &
106 : num_chi_eps_W_batches = -1, &
107 : size_lattice_sum_V = -1
108 : TYPE(kpoint_type), POINTER :: kpoints_chi_eps_W => NULL(), &
109 : kpoints_DOS => NULL()
110 : LOGICAL :: approx_kp_extrapol = .FALSE.
111 :
112 : REAL(KIND=dp) :: wkp_orig = -1.0_dp
113 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: wkp_s_p, &
114 : wkp_no_extra
115 : INTEGER, DIMENSION(:), ALLOCATABLE :: l_RI
116 : INTEGER :: input_kp_bs_npoints = -1, &
117 : input_kp_bs_n_sp_pts = -1, &
118 : nkp_bs_and_DOS = -1, &
119 : nkp_only_bs = -1, &
120 : nkp_only_DOS = -1
121 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: xkp_special
122 :
123 : ! parameters for GW band structure calculation of small unit cell (with multiple unit cell)
124 : INTEGER :: small_cell_full_kp_or_large_cell_Gamma = -1, &
125 : nimages_scf = -1
126 : INTEGER, DIMENSION(3) :: periodic = -1
127 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat = -1.0_dp
128 :
129 : ! imaginary time and frequency grids
130 : INTEGER :: num_time_freq_points = -1, &
131 : num_freq_points_fit = -1
132 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: imag_time_points, &
133 : imag_time_weights_freq_zero, &
134 : imag_freq_points, &
135 : imag_freq_points_fit
136 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: weights_cos_t_to_w, &
137 : weights_cos_w_to_t, &
138 : weights_sin_t_to_w
139 : INTEGER :: nparam_pade = -1, &
140 : num_points_per_magnitude = -1
141 : REAL(KIND=dp) :: freq_max_fit = -1.0_dp, &
142 : regularization_minimax = -1.0_dp, &
143 : stabilize_exp = -1.0_dp
144 :
145 : ! filter threshold for matrix-tensor operations
146 : REAL(KIND=dp) :: eps_filter = -1.0_dp, &
147 : eps_atom_grid_2d_mat = -1.0_dp
148 :
149 : ! threshold for inverting ao overlap matrix, RI cfm_1d
150 : REAL(KIND=dp) :: eps_eigval_mat_s = -1.0_dp, &
151 : eps_eigval_mat_RI = -1.0_dp, &
152 : input_regularization_RI = -1.0_dp, &
153 : regularization_RI = -1.0_dp
154 :
155 : ! global full cfm_1d used in GW
156 : TYPE(cp_fm_type) :: fm_s_Gamma = cp_fm_type(), &
157 : fm_Gocc = cp_fm_type(), &
158 : fm_Gvir = cp_fm_type()
159 : TYPE(cp_fm_type), DIMENSION(2) :: fm_ks_Gamma = cp_fm_type(), &
160 : fm_V_xc_Gamma = cp_fm_type(), &
161 : fm_mo_coeff_Gamma = cp_fm_type()
162 : TYPE(cp_fm_type), DIMENSION(4) :: fm_work_mo = cp_fm_type()
163 : TYPE(cp_fm_type) :: fm_RI_RI = cp_fm_type(), &
164 : fm_chi_Gamma_freq = cp_fm_type(), &
165 : fm_W_MIC_freq = cp_fm_type(), &
166 : fm_W_MIC_freq_1_extra = cp_fm_type(), &
167 : fm_W_MIC_freq_1_no_extra = cp_fm_type(), &
168 : fm_W_MIC_freq_zero = cp_fm_type(), &
169 : fm_h_G0W0_Gamma = cp_fm_type()
170 : TYPE(cp_cfm_type) :: cfm_work_mo = cp_cfm_type(), &
171 : cfm_work_mo_2 = cp_cfm_type()
172 :
173 : ! global dbcsr cfm_1d used in GW
174 : TYPE(dbcsr_p_type) :: mat_ao_ao = dbcsr_p_type(), &
175 : mat_RI_RI = dbcsr_p_type()
176 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau => NULL()
177 :
178 : ! local dbcsr cfm_1d used in GW (local in tensor group)
179 : TYPE(dbcsr_p_type) :: mat_ao_ao_tensor = dbcsr_p_type(), &
180 : mat_RI_RI_tensor = dbcsr_p_type()
181 :
182 : ! tensors for sparse matrix-tensor operations
183 : #if defined(FTN_NO_DEFAULT_INIT)
184 : TYPE(dbt_type) :: t_G, &
185 : t_chi, &
186 : t_W, &
187 : t_RI_AO__AO, &
188 : t_RI__AO_AO
189 : #else
190 : TYPE(dbt_type) :: t_G = dbt_type(), &
191 : t_chi = dbt_type(), &
192 : t_W = dbt_type(), &
193 : t_RI_AO__AO = dbt_type(), &
194 : t_RI__AO_AO = dbt_type()
195 : #endif
196 :
197 : ! parameters and data for parallelization
198 : INTEGER :: group_size_tensor = -1, &
199 : tensor_group_color = -1, &
200 : num_tensor_groups = -1
201 : REAL(KIND=dp) :: input_memory_per_proc_GB = -1.0_dp
202 : TYPE(mp_para_env_type), POINTER :: para_env => NULL(), &
203 : para_env_tensor => NULL()
204 : REAL(KIND=dp) :: occupation_3c_int = -1.0_dp, &
205 : max_dist_AO_atoms = -1.0_dp, &
206 : safety_factor_memory = -1.0_dp
207 :
208 : ! parallelization: atom range i and atom range j for tensor group
209 : INTEGER, DIMENSION(2) :: atoms_i = -1, &
210 : atoms_j = -1
211 : INTEGER :: n_atom_i = -1, &
212 : n_intervals_i = -1, &
213 : n_atom_j = -1, &
214 : n_intervals_j = -1, &
215 : n_atom_per_interval_ij = -1, &
216 : n_intervals_inner_loop_atoms = -1, &
217 : n_atom_per_IL_interval = -1
218 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: i_atom_intervals, &
219 : j_atom_intervals, &
220 : inner_loop_atom_intervals, &
221 : atoms_i_t_group, &
222 : atoms_j_t_group
223 : LOGICAL, DIMENSION(:, :), ALLOCATABLE :: skip_Sigma_occ, &
224 : skip_Sigma_vir
225 : ! Marek : rtp_method
226 : INTEGER :: rtp_method = rtp_method_bse
227 :
228 : ! check-arrays and names for restarting
229 : LOGICAL, DIMENSION(:), ALLOCATABLE :: read_chi, &
230 : calc_chi
231 : LOGICAL, DIMENSION(:, :), ALLOCATABLE :: Sigma_c_exists
232 : LOGICAL :: all_W_exist = .FALSE., &
233 : Sigma_x_exists = .FALSE.
234 : CHARACTER(LEN=3) :: chi_name = "chi"
235 : CHARACTER(LEN=6) :: W_time_name = "W_time"
236 : CHARACTER(LEN=7) :: Sigma_x_name = "Sigma_x"
237 : CHARACTER(LEN=13) :: Sigma_p_name = "Sigma_pos_tau", &
238 : Sigma_n_name = "Sigma_neg_tau"
239 : CHARACTER(LEN=default_string_length) :: prefix = ""
240 : INTEGER :: unit_nr = -1
241 :
242 : ! parameters and data for basis sets
243 : TYPE(gto_basis_set_p_type), &
244 : DIMENSION(:), ALLOCATABLE :: basis_set_AO, &
245 : basis_set_RI
246 : INTEGER, DIMENSION(:), ALLOCATABLE :: sizes_AO, &
247 : sizes_RI
248 : TYPE(neighbor_list_3c_type) :: nl_3c = neighbor_list_3c_type()
249 : TYPE(libint_potential_type) :: ri_metric = libint_potential_type(), &
250 : trunc_coulomb = libint_potential_type()
251 :
252 : ! parameters for SOC calculation
253 : REAL(KIND=dp) :: energy_window_soc = -1.0_dp
254 : ! sizes: mat_V_SOC_xyz: xyz, img
255 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_V_SOC_xyz => NULL()
256 : TYPE(cp_fm_type), DIMENSION(3) :: fm_V_SOC_xyz_mo = cp_fm_type()
257 : ! small-cell GW: dimension = number of kpoints; large-cell GW: Gamma-point, dimension = 1
258 : TYPE(cp_cfm_type), DIMENSION(:), ALLOCATABLE :: cfm_SOC_spinor_ao
259 : TYPE(band_edges_type) :: band_edges_scf_SOC = band_edges_type(), &
260 : band_edges_G0W0_SOC = band_edges_type()
261 :
262 : ! parameters for DOS and PDOS calculation
263 : REAL(KIND=dp) :: energy_window_DOS = -1.0_dp, &
264 : energy_step_DOS = -1.0_dp, &
265 : broadening_DOS = -1.0_dp
266 :
267 : ! parameters for LDOS calculation (LDOS: local density of states)
268 : INTEGER :: int_ldos_xyz = -1
269 : INTEGER, DIMENSION(:), POINTER :: bin_mesh => NULL()
270 : INTEGER :: n_bins_max_for_printing = -1
271 : REAL(KIND=dp) :: unit_ldos_int_z_inv_Ang2_eV = -1.0_dp
272 :
273 : ! quantities only needed for small cells and k-point sampling in DFT (small_cell_full_kp)
274 : INTEGER :: nkp_scf_desymm = -1, &
275 : nimages_3c = -1, &
276 : nimages_scf_desymm = -1, &
277 : nimages_Delta_R = -1
278 : TYPE(kpoint_type), POINTER :: kpoints_scf_desymm => NULL(), &
279 : kpoints_scf_desymm_2 => NULL()
280 : INTEGER, DIMENSION(3) :: cell_grid_scf_desymm = -1
281 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: index_to_cell_3c, &
282 : index_to_cell_Delta_R
283 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_3c => NULL(), &
284 : cell_to_index_Delta_R => NULL()
285 : REAL(KIND=dp) :: heuristic_filter_factor = -1.0_dp
286 :
287 : ! small_cell_full_kp parallelization
288 : INTEGER :: n_tasks_Delta_R_local = -1
289 : INTEGER, DIMENSION(:), ALLOCATABLE :: task_Delta_R
290 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: nblocks_3c
291 :
292 : ! cfm for k-dep overl mat S_µν(k), KS mat h_µν(k,spin) and mo coeff C_μn(k,spin) from SCF
293 : TYPE(cp_cfm_type), DIMENSION(:), ALLOCATABLE :: cfm_s_kp
294 : TYPE(cp_cfm_type), DIMENSION(:, :), ALLOCATABLE :: cfm_mo_coeff_kp, &
295 : cfm_ks_kp
296 : TYPE(cp_fm_type), DIMENSION(:), ALLOCATABLE :: fm_G_S, &
297 : fm_Sigma_x_R
298 : TYPE(cp_fm_type), DIMENSION(:, :), ALLOCATABLE :: fm_V_xc_R, &
299 : fm_chi_R_t, &
300 : fm_MWM_R_t
301 : TYPE(cp_fm_type), DIMENSION(:, :, :), ALLOCATABLE :: fm_Sigma_c_R_neg_tau, &
302 : fm_Sigma_c_R_pos_tau
303 : REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: v_xc_n
304 : TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_int
305 :
306 : END TYPE post_scf_bandstructure_type
307 :
308 : CONTAINS
309 :
310 : ! **************************************************************************************************
311 : !> \brief ...
312 : !> \param bs_env ...
313 : ! **************************************************************************************************
314 34 : SUBROUTINE bs_env_release(bs_env)
315 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
316 :
317 : CHARACTER(LEN=*), PARAMETER :: routineN = 'bs_env_release'
318 :
319 : INTEGER :: handle
320 :
321 34 : CALL timeset(routineN, handle)
322 :
323 34 : CPASSERT(ASSOCIATED(bs_env))
324 :
325 34 : CALL safe_kpoints_release(bs_env%kpoints_chi_eps_W)
326 34 : CALL safe_kpoints_release(bs_env%kpoints_DOS)
327 34 : CALL safe_kpoints_release(bs_env%kpoints_scf_desymm)
328 34 : CALL safe_kpoints_release(bs_env%kpoints_scf_desymm_2)
329 :
330 34 : IF (ALLOCATED(bs_env%wkp_s_p)) DEALLOCATE (bs_env%wkp_s_p)
331 34 : IF (ALLOCATED(bs_env%wkp_no_extra)) DEALLOCATE (bs_env%wkp_no_extra)
332 34 : IF (ALLOCATED(bs_env%l_RI)) DEALLOCATE (bs_env%l_RI)
333 34 : IF (ALLOCATED(bs_env%xkp_special)) DEALLOCATE (bs_env%xkp_special)
334 34 : IF (ALLOCATED(bs_env%imag_time_points)) DEALLOCATE (bs_env%imag_time_points)
335 34 : IF (ALLOCATED(bs_env%imag_time_weights_freq_zero)) DEALLOCATE (bs_env%imag_time_weights_freq_zero)
336 34 : IF (ALLOCATED(bs_env%imag_freq_points)) DEALLOCATE (bs_env%imag_freq_points)
337 34 : IF (ALLOCATED(bs_env%eigenval_scf_Gamma)) DEALLOCATE (bs_env%eigenval_scf_Gamma)
338 34 : IF (ALLOCATED(bs_env%eigenval_scf)) DEALLOCATE (bs_env%eigenval_scf)
339 34 : IF (ALLOCATED(bs_env%eigenval_G0W0)) DEALLOCATE (bs_env%eigenval_G0W0)
340 34 : IF (ALLOCATED(bs_env%eigenval_HF)) DEALLOCATE (bs_env%eigenval_HF)
341 34 : IF (ALLOCATED(bs_env%eigenval_scGW0)) DEALLOCATE (bs_env%eigenval_scGW0)
342 34 : IF (ALLOCATED(bs_env%eigenval_scf_soc)) DEALLOCATE (bs_env%eigenval_scf_soc)
343 34 : IF (ALLOCATED(bs_env%eigenval_G0W0_soc)) DEALLOCATE (bs_env%eigenval_G0W0_soc)
344 34 : IF (ALLOCATED(bs_env%i_ao_start_from_atom)) DEALLOCATE (bs_env%i_ao_start_from_atom)
345 34 : IF (ALLOCATED(bs_env%i_ao_end_from_atom)) DEALLOCATE (bs_env%i_ao_end_from_atom)
346 34 : IF (ALLOCATED(bs_env%i_RI_start_from_atom)) DEALLOCATE (bs_env%i_RI_start_from_atom)
347 34 : IF (ALLOCATED(bs_env%i_RI_end_from_atom)) DEALLOCATE (bs_env%i_RI_end_from_atom)
348 34 : IF (ALLOCATED(bs_env%i_atom_intervals)) DEALLOCATE (bs_env%i_atom_intervals)
349 34 : IF (ALLOCATED(bs_env%j_atom_intervals)) DEALLOCATE (bs_env%j_atom_intervals)
350 34 : IF (ALLOCATED(bs_env%atoms_i_t_group)) DEALLOCATE (bs_env%atoms_i_t_group)
351 34 : IF (ALLOCATED(bs_env%atoms_j_t_group)) DEALLOCATE (bs_env%atoms_j_t_group)
352 34 : IF (ALLOCATED(bs_env%skip_Sigma_occ)) DEALLOCATE (bs_env%skip_Sigma_occ)
353 34 : IF (ALLOCATED(bs_env%skip_Sigma_vir)) DEALLOCATE (bs_env%skip_Sigma_vir)
354 34 : IF (ALLOCATED(bs_env%read_chi)) DEALLOCATE (bs_env%read_chi)
355 34 : IF (ALLOCATED(bs_env%calc_chi)) DEALLOCATE (bs_env%calc_chi)
356 34 : IF (ALLOCATED(bs_env%Sigma_c_exists)) DEALLOCATE (bs_env%Sigma_c_exists)
357 34 : IF (ALLOCATED(bs_env%sizes_AO)) DEALLOCATE (bs_env%sizes_AO)
358 34 : IF (ALLOCATED(bs_env%sizes_RI)) DEALLOCATE (bs_env%sizes_RI)
359 34 : IF (ALLOCATED(bs_env%index_to_cell_3c)) DEALLOCATE (bs_env%index_to_cell_3c)
360 34 : IF (ALLOCATED(bs_env%index_to_cell_Delta_R)) DEALLOCATE (bs_env%index_to_cell_Delta_R)
361 34 : IF (ASSOCIATED(bs_env%cell_to_index_3c)) DEALLOCATE (bs_env%cell_to_index_3c)
362 34 : IF (ASSOCIATED(bs_env%cell_to_index_Delta_R)) DEALLOCATE (bs_env%cell_to_index_Delta_R)
363 34 : IF (ALLOCATED(bs_env%task_Delta_R)) DEALLOCATE (bs_env%task_Delta_R)
364 34 : IF (ALLOCATED(bs_env%nblocks_3c)) DEALLOCATE (bs_env%nblocks_3c)
365 :
366 34 : CALL cp_fm_release(bs_env%fm_s_Gamma)
367 34 : CALL cp_fm_release(bs_env%fm_ks_Gamma(1))
368 34 : CALL cp_fm_release(bs_env%fm_ks_Gamma(2))
369 34 : CALL cp_fm_release(bs_env%fm_V_xc_Gamma(1))
370 34 : CALL cp_fm_release(bs_env%fm_V_xc_Gamma(2))
371 34 : CALL cp_fm_release(bs_env%fm_mo_coeff_Gamma(1))
372 34 : CALL cp_fm_release(bs_env%fm_mo_coeff_Gamma(2))
373 34 : CALL cp_fm_release(bs_env%fm_Gocc)
374 34 : CALL cp_fm_release(bs_env%fm_Gvir)
375 34 : CALL cp_fm_release(bs_env%fm_work_mo(1))
376 34 : CALL cp_fm_release(bs_env%fm_work_mo(2))
377 34 : CALL cp_fm_release(bs_env%fm_work_mo(3))
378 34 : CALL cp_fm_release(bs_env%fm_work_mo(4))
379 34 : CALL cp_fm_release(bs_env%fm_RI_RI)
380 34 : CALL cp_fm_release(bs_env%fm_chi_Gamma_freq)
381 34 : CALL cp_fm_release(bs_env%fm_W_MIC_freq)
382 : ! TODO : Test whether IF (rtp_method == rtp_method_gw) is needed
383 34 : CALL cp_fm_release(bs_env%fm_W_MIC_freq_zero)
384 34 : CALL cp_fm_release(bs_env%fm_W_MIC_freq_1_extra)
385 34 : CALL cp_fm_release(bs_env%fm_W_MIC_freq_1_no_extra)
386 34 : CALL cp_cfm_release(bs_env%cfm_work_mo)
387 34 : CALL cp_cfm_release(bs_env%cfm_work_mo_2)
388 :
389 34 : CALL safe_fm_destroy_1d(bs_env%fm_G_S)
390 34 : CALL safe_fm_destroy_1d(bs_env%fm_Sigma_x_R)
391 34 : CALL safe_fm_destroy_2d(bs_env%fm_V_xc_R)
392 34 : CALL safe_fm_destroy_2d(bs_env%fm_chi_R_t)
393 34 : CALL safe_fm_destroy_2d(bs_env%fm_MWM_R_t)
394 34 : CALL safe_fm_destroy_3d(bs_env%fm_Sigma_c_R_neg_tau)
395 34 : CALL safe_fm_destroy_3d(bs_env%fm_Sigma_c_R_pos_tau)
396 :
397 34 : CALL t_destroy_2d(bs_env%t_3c_int)
398 :
399 34 : CALL release_dbcsr_p_type(bs_env%mat_ao_ao)
400 34 : CALL release_dbcsr_p_type(bs_env%mat_RI_RI)
401 34 : CALL safe_dbcsr_deallocate_matrix_set_1d(bs_env%mat_chi_Gamma_tau)
402 :
403 34 : CALL release_dbcsr_p_type(bs_env%mat_ao_ao_tensor)
404 34 : CALL release_dbcsr_p_type(bs_env%mat_RI_RI_tensor)
405 :
406 34 : CALL safe_cfm_destroy_1d(bs_env%cfm_s_kp)
407 34 : CALL safe_cfm_destroy_2d(bs_env%cfm_ks_kp)
408 34 : CALL safe_cfm_destroy_2d(bs_env%cfm_mo_coeff_kp)
409 :
410 34 : CALL mp_para_env_release(bs_env%para_env)
411 34 : IF (ASSOCIATED(bs_env%para_env_tensor)) CALL mp_para_env_release(bs_env%para_env_tensor)
412 :
413 34 : CALL safe_dbt_destroy(bs_env%t_G)
414 34 : CALL safe_dbt_destroy(bs_env%t_chi)
415 34 : CALL safe_dbt_destroy(bs_env%t_W)
416 34 : CALL safe_dbt_destroy(bs_env%t_RI_AO__AO)
417 34 : CALL safe_dbt_destroy(bs_env%t_RI__AO_AO)
418 :
419 34 : IF (ALLOCATED(bs_env%basis_set_AO)) DEALLOCATE (bs_env%basis_set_AO)
420 34 : IF (ALLOCATED(bs_env%basis_set_RI)) DEALLOCATE (bs_env%basis_set_RI)
421 :
422 : ! SOC cfm_1d and arrays
423 34 : CALL safe_dbcsr_deallocate_matrix_set_2d(bs_env%mat_V_SOC_xyz)
424 34 : CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(1))
425 34 : CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(2))
426 34 : CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(3))
427 34 : CALL safe_cfm_destroy_1d(bs_env%cfm_SOC_spinor_ao)
428 :
429 34 : DEALLOCATE (bs_env)
430 :
431 34 : CALL timestop(handle)
432 :
433 34 : END SUBROUTINE bs_env_release
434 :
435 : ! **************************************************************************************************
436 : !> \brief ...
437 : !> \param kpoints ...
438 : ! **************************************************************************************************
439 136 : SUBROUTINE safe_kpoints_release(kpoints)
440 : TYPE(kpoint_type), POINTER :: kpoints
441 :
442 136 : IF (ASSOCIATED(kpoints)) CALL kpoint_release(kpoints)
443 :
444 136 : END SUBROUTINE safe_kpoints_release
445 :
446 : ! **************************************************************************************************
447 : !> \brief ...
448 : !> \param dbcsr_p_type_matrix ...
449 : ! **************************************************************************************************
450 136 : SUBROUTINE release_dbcsr_p_type(dbcsr_p_type_matrix)
451 : TYPE(dbcsr_p_type) :: dbcsr_p_type_matrix
452 :
453 136 : IF (ASSOCIATED(dbcsr_p_type_matrix%matrix)) THEN
454 136 : CALL dbcsr_release(dbcsr_p_type_matrix%matrix)
455 136 : DEALLOCATE (dbcsr_p_type_matrix%matrix)
456 : END IF
457 :
458 136 : END SUBROUTINE release_dbcsr_p_type
459 :
460 : ! **************************************************************************************************
461 : !> \brief ...
462 : !> \param t ...
463 : ! **************************************************************************************************
464 170 : SUBROUTINE safe_dbt_destroy(t)
465 : TYPE(dbt_type) :: t
466 :
467 170 : IF (ASSOCIATED(t%matrix_rep)) CALL dbt_destroy(t)
468 :
469 170 : END SUBROUTINE safe_dbt_destroy
470 :
471 : ! **************************************************************************************************
472 : !> \brief ...
473 : !> \param dbcsr_array ...
474 : ! **************************************************************************************************
475 34 : SUBROUTINE safe_dbcsr_deallocate_matrix_set_1d(dbcsr_array)
476 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dbcsr_array
477 :
478 34 : IF (ASSOCIATED(dbcsr_array)) CALL dbcsr_deallocate_matrix_set(dbcsr_array)
479 :
480 34 : END SUBROUTINE safe_dbcsr_deallocate_matrix_set_1d
481 :
482 : ! **************************************************************************************************
483 : !> \brief ...
484 : !> \param dbcsr_array ...
485 : ! **************************************************************************************************
486 34 : SUBROUTINE safe_dbcsr_deallocate_matrix_set_2d(dbcsr_array)
487 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: dbcsr_array
488 :
489 34 : IF (ASSOCIATED(dbcsr_array)) CALL dbcsr_deallocate_matrix_set(dbcsr_array)
490 :
491 34 : END SUBROUTINE safe_dbcsr_deallocate_matrix_set_2d
492 :
493 : ! **************************************************************************************************
494 : !> \brief ...
495 : !> \param fm_1d ...
496 : ! **************************************************************************************************
497 68 : SUBROUTINE safe_fm_destroy_1d(fm_1d)
498 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_1d
499 :
500 : INTEGER :: i
501 :
502 68 : IF (ALLOCATED(fm_1d)) THEN
503 120 : DO i = 1, SIZE(fm_1d, 1)
504 120 : CALL cp_fm_release(fm_1d(i))
505 : END DO
506 12 : DEALLOCATE (fm_1d)
507 : END IF
508 :
509 68 : END SUBROUTINE safe_fm_destroy_1d
510 :
511 : ! **************************************************************************************************
512 : !> \brief ...
513 : !> \param fm_2d ...
514 : ! **************************************************************************************************
515 102 : SUBROUTINE safe_fm_destroy_2d(fm_2d)
516 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_2d
517 :
518 : INTEGER :: i, j
519 :
520 102 : IF (ALLOCATED(fm_2d)) THEN
521 272 : DO i = 1, SIZE(fm_2d, 1)
522 1354 : DO j = 1, SIZE(fm_2d, 2)
523 1336 : CALL cp_fm_release(fm_2d(i, j))
524 : END DO
525 : END DO
526 18 : DEALLOCATE (fm_2d)
527 : END IF
528 :
529 102 : END SUBROUTINE safe_fm_destroy_2d
530 :
531 : ! **************************************************************************************************
532 : !> \brief ...
533 : !> \param fm_3d ...
534 : ! **************************************************************************************************
535 68 : SUBROUTINE safe_fm_destroy_3d(fm_3d)
536 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_3d
537 :
538 : INTEGER :: i, j, k
539 :
540 68 : IF (ALLOCATED(fm_3d)) THEN
541 120 : DO i = 1, SIZE(fm_3d, 1)
542 1056 : DO j = 1, SIZE(fm_3d, 2)
543 1980 : DO k = 1, SIZE(fm_3d, 3)
544 1872 : CALL cp_fm_release(fm_3d(i, j, k))
545 : END DO
546 : END DO
547 : END DO
548 12 : DEALLOCATE (fm_3d)
549 : END IF
550 :
551 68 : END SUBROUTINE safe_fm_destroy_3d
552 :
553 : ! **************************************************************************************************
554 : !> \brief ...
555 : !> \param cfm_1d ...
556 : ! **************************************************************************************************
557 68 : SUBROUTINE safe_cfm_destroy_1d(cfm_1d)
558 : TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: cfm_1d
559 :
560 : INTEGER :: i
561 :
562 68 : IF (ALLOCATED(cfm_1d)) THEN
563 476 : DO i = 1, SIZE(cfm_1d, 1)
564 476 : CALL cp_cfm_release(cfm_1d(i))
565 : END DO
566 24 : DEALLOCATE (cfm_1d)
567 : END IF
568 :
569 68 : END SUBROUTINE safe_cfm_destroy_1d
570 :
571 : ! **************************************************************************************************
572 : !> \brief ...
573 : !> \param cfm_2d ...
574 : ! **************************************************************************************************
575 68 : SUBROUTINE safe_cfm_destroy_2d(cfm_2d)
576 : TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:, :) :: cfm_2d
577 :
578 : INTEGER :: i, j
579 :
580 68 : IF (ALLOCATED(cfm_2d)) THEN
581 452 : DO i = 1, SIZE(cfm_2d, 1)
582 892 : DO j = 1, SIZE(cfm_2d, 2)
583 880 : CALL cp_cfm_release(cfm_2d(i, j))
584 : END DO
585 : END DO
586 12 : DEALLOCATE (cfm_2d)
587 : END IF
588 :
589 68 : END SUBROUTINE safe_cfm_destroy_2d
590 :
591 : ! **************************************************************************************************
592 : !> \brief ...
593 : !> \param t_2d ...
594 : ! **************************************************************************************************
595 34 : SUBROUTINE t_destroy_2d(t_2d)
596 : TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_2d
597 :
598 : INTEGER :: i, j
599 :
600 34 : IF (ALLOCATED(t_2d)) THEN
601 50 : DO i = 1, SIZE(t_2d, 1)
602 438 : DO j = 1, SIZE(t_2d, 2)
603 432 : CALL dbt_destroy(t_2d(i, j))
604 : END DO
605 : END DO
606 394 : DEALLOCATE (t_2d)
607 : END IF
608 :
609 34 : END SUBROUTINE t_destroy_2d
610 :
611 0 : END MODULE post_scf_bandstructure_types
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